N,N-dimethyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}azepan-4-amine

• ChemBase ID: 819922
• Molecular Formular: C16H24N4S
• Molecular Mass: 304.45356
• Monoisotopic Mass: 304.17216779
• SMILES: c1(sc(cc1)CN1CCC(N(C)C)CCC1)c1n[nH]cc1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C16H24N4S/c1-19(2)13-4-3-10-20(11-8-13)12-14-5-6-16(21-14)15-7-9-17-18-15/h5-7,9,13H,3-4,8,10-12H2,1-2H3,(H,17,18)
• InChIKey: WRWSNOGTSHXRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}azepan-4-amine
• Synonyms: N,N-dimethyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3812475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9254496
• LogD (pH = 7.4): -0.5503386
• Log P: 2.7056584
• Molar Refractivity: 89.822 cm^3
• Polarizability: 35.670635 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.28
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4